GENERAL INFO

Title: /Anthracen/Anthracen/Charge_3 q3_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323251
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.207338437 Eh

Spin

S^2

S**2 before annihilation = 3.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
70.0573 -27.7075 -74.7622 0.0000 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.207338437 Eh
Zero-point correction 0.189064 Eh
Thermal correction to Energy 0.199670 Eh
Thermal correction to Enthalpy 0.200615 Eh
Thermal correction to Gibbs Free Energy 0.151779 Eh
Sum of electronic and zero-point Energies -538.018274 Eh
Sum of electronic and thermal Energies -538.007668 Eh
Sum of electronic and thermal Enthalpies -538.006724 Eh
Sum of electronic and thermal Free Energies -538.055559 Eh

Spin

S^2

S**2 before annihilation = 3.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
70.0573 -27.7075 -74.7622 0.0000 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.341716734 Eh

Energy Value Units
HF -538.3417167 Eh

Spin

S^2

S**2 before annihilation = 3.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
70.8549 -27.6975 -74.9583 0.0000 0.0004 -0.0001

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